File PM6MethodWrapper.h¶
- Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.
See LICENSE.txt for details.
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namespace
Scine -
namespace
Sparrow -
class
PM6MethodWrapper: public Utils::CloneInterface<PM6MethodWrapper, NDDOMethodWrapper> - #include <PM6MethodWrapper.h>
A method wrapper running PM6 calculations.
Public Functions
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PM6MethodWrapper() Default Constructor.
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PM6MethodWrapper(const PM6MethodWrapper &rhs)¶
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PM6MethodWrapper &
operator=(const PM6MethodWrapper &rhs)¶
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PM6MethodWrapper(PM6MethodWrapper &&rhs)¶
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PM6MethodWrapper &
operator=(PM6MethodWrapper &&rhs)¶
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~PM6MethodWrapper() Default Destructor.
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std::string
name() const Getter for the name of the method.
- Return
Returns the name of the method.
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void
applySettings() Function to apply the settings to the underlying method.
Public Static Attributes
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constexpr const char *
model= "PM6"¶
Private Functions
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Eigen::MatrixXd
getOneElectronMatrix() const¶
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Utils::SpinAdaptedMatrix
getTwoElectronMatrix() const¶
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Utils::DensityMatrix
getDensityMatrixGuess() const¶
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void
initialize()¶ Initializes a method with the parameter file present in the settings.
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Utils::LCAOMethod &
getLCAOMethod()¶ Returns the underlying method.
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const Utils::LCAOMethod &
getLCAOMethod() const¶
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void
calculateImpl(Utils::derivativeType requiredDerivative)¶
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class
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namespace